IMPPAT Phytochemical information:
(-)-Dregamine
Summary
IMPPAT Phytochemical identifier: IMPHY003742
Phytochemical name: (-)-Dregamine
Synonymous chemical names:dregamine
External chemical identifiers:CID:12309361, ChEBI:141897, ZINC:ZINC000005189633
Chemical structure information
SMILES:
CC[C@H]1CN(C)[C@@H]2[C@H]([C@H]1CC(=O)c1c(C2)c2c([nH]1)cccc2)C(=O)OCInChI:
InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14-,17-,19-/m0/s1InChIKey:
FFVRRQMGGGTQRH-YWKPPDPDSA-NDeepSMILES:
CC[C@H]CNC)[C@@H][C@H][C@H]6CC=O)ccC8)cc[nH]5)cccc6)))))))))))C=O)OCFunctional groups:
CN(C)C, COC(C)=O, cC(C)=O, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CC2CCNC(Cc3c1[nH]c1ccccc31)C2Scaffold Graph/Node level:
OC1CC2CCNC(C2)CC2C3CCCCC3NC12Scaffold Graph level:
CC1CC2CCCC(C2)CC2C1CC1CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Vobasan alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Corynanthe type
NP-Likeness score: 1.331
Chemical structure download